(4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one

C20H32O2 — CID 58046495

IUPAC(4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one
SMILESC[C@]12CCCCC1[C@@]1(C)CC(C3CCOC3)CC(=O)C1CC2
InChIInChI=1S/C20H32O2/c1-19-8-4-3-5-18(19)20(2)12-15(14-7-10-22-13-14)11-17(21)16(20)6-9-19/h14-16,18H,3-13H2,1-2H3/t14?,15?,16?,18?,19-,20+/m1/s1
InChIKeyZIOGHXSWHSFYTC-NEQWZTAVSA-N
MW304.47 g/mol
LogP4.61
Rot. Bonds1

About (4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one

(4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one (PubChem CID 58046495) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one.

Molecular Properties

Compound Name(4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one
PubChem CID58046495
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one
SMILESC[C@]12CCCCC1[C@@]1(C)CC(C3CCOC3)CC(=O)C1CC2
InChIInChI=1S/C20H32O2/c1-19-8-4-3-5-18(19)20(2)12-15(14-7-10-22-13-14)11-17(21)16(20)6-9-19/h14-16,18H,3-13H2,1-2H3/t14?,15?,16?,18?,19-,20+/m1/s1
InChIKeyZIOGHXSWHSFYTC-NEQWZTAVSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one?
The IUPAC name of (4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one (CID 58046495) is (4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one.
What is the SMILES notation for (4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one?
The canonical SMILES for (4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one is C[C@]12CCCCC1[C@@]1(C)CC(C3CCOC3)CC(=O)C1CC2.
What is the InChIKey of (4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one?
The InChIKey is ZIOGHXSWHSFYTC-NEQWZTAVSA-N. The full InChI is InChI=1S/C20H32O2/c1-19-8-4-3-5-18(19)20(2)12-15(14-7-10-22-13-14)11-17(21)16(20)6-9-19/h14-16,18H,3-13H2,1-2H3/t14?,15?,16?,18?,19-,20+/m1/s1.
What are the key properties of (4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one?
(4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one has a molecular weight of 304.47 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a,8a-dimethyl-3-(oxolan-3-yl)-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one is sourced from PubChem (CID 58046495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).